CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28092_p7 (8016)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey VQPVVWAFTIFKDD-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP -1.11752

PSA 117.83

MR 49.0576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.69038

PM7_Total_Energy_ev -2602.09747

PM7_Electronic_Energy_ev -14121.75557

PM7_Dipole_Debye 10.95521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 239.33

PM7_COSMO_Volue_cubic_ang 242.56

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 2.1266331658291455

OPENEYE_Name (2~{S})-2-azaniumyl-5-(2-cyanoethylamino)-5-oxo-pentanoate

SMILES C(#N)CCNC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES N#CCCNC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/f/h10-11H

InChI_3D 1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/p+1/t6-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,8,2,3,9,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCCNN+NOOO-HHHHHHHHHHHHH/rB:;;s1;s2;s5;s4;s3s6;t1;s8;s2s7;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s10;/rC:;3.5,.866,0;6.5,-.134,0;1,0,0;4.5,.866,0;5.5,.866,0;2,0,0;6.5,.866,0;-1,0,0;7.5,.866,0;3,0,0;3,1.7321,0;5.634,-.634,0;7.366,-.634,0;1,.5,0;1,-.5,0;4.5,1.366,0;4.5,.366,0;5.5,.366,0;5.5,1.366,0;2,.5,0;2,-.5,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;3.25,-.433,0;8,.866,0;

Duplicates ChEBI28092_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	VQPVVWAFTIFKDD-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	-1.11752
PSA	117.83
MR	49.0576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.69038
PM7_Total_Energy_ev	-2602.09747
PM7_Electronic_Energy_ev	-14121.75557
PM7_Dipole_Debye	10.95521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	239.33
PM7_COSMO_Volue_cubic_ang	242.56
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	2.1266331658291455
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(2-cyanoethylamino)-5-oxo-pentanoate
SMILES	C(#N)CCNC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	N#CCCNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/f/h10-11H
InChI_3D	1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/p+1/t6-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,8,2,3,9,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCCNN+NOOO-HHHHHHHHHHHHH/rB:;;s1;s2;s5;s4;s3s6;t1;s8;s2s7;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s10;/rC:;3.5,.866,0;6.5,-.134,0;1,0,0;4.5,.866,0;5.5,.866,0;2,0,0;6.5,.866,0;-1,0,0;7.5,.866,0;3,0,0;3,1.7321,0;5.634,-.634,0;7.366,-.634,0;1,.5,0;1,-.5,0;4.5,1.366,0;4.5,.366,0;5.5,.366,0;5.5,1.366,0;2,.5,0;2,-.5,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;3.25,-.433,0;8,.866,0;
Duplicates	ChEBI28092_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p7.sdf